Problem in running AlCl3 molecule with symmetry tag.


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Forum Vet
6:13:54 PM PDT - Wed, Jun 14th 2017
Those might be the geometries you are looking for
geometry alcl3_d3h noautoz
symmetry d3h
 Al                   -0.00000000    -0.00000000     0.00000000
 Cl                    1.46303278     1.46303278     0.00000000
 Cl                   -1.99853994     0.53550716     0.00000000
 Cl                    0.53550716    -1.99853994     0.00000000
end
geometry alcl3_d3
symmetry d3
 Al                   -0.00000000    -0.00000000     0.00000000
 Cl                    1.46303278     1.46303278     0.00000000
 Cl                   -1.99853994     0.53550716     0.00000000
 Cl                    0.53550716    -1.99853994     0.00000000
end